1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone

C102H98F4N18O10S2 — CID 159843815

About 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 159843815) has the molecular formula C102H98F4N18O10S2 and a molecular weight of 1876.15 g/mol. Its IUPAC name is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone
• PubChem CID: 159843815
• Molecular Formula: C102H98F4N18O10S2
• Molecular Weight: 1876.15 g/mol
• Exact Mass: 1874.71
• IUPAC Name: 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone
• SMILES: COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCC(c4ncc(C)o4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCC(c4nnc(C)o4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3Cc4nc(C)sc4C3)n2)ccc1F
• InChI: InChI=1S/C27H27FN4O3.C26H26FN5O3.C25H24FN5O2S.C24H21FN4O2S/c1-18-16-29-27(35-18)20-10-12-31(13-11-20)26(33)17-32-24(19-6-4-3-5-7-19)15-23(30-32)21-8-9-22(28)25(14-21)34-2;1-17-28-29-26(35-17)19-10-12-31(13-11-19)25(33)16-32-23(18-6-4-3-5-7-18)15-22(30-32)20-8-9-21(27)24(14-20)34-2;1-33-22-13-17(7-8-18(22)26)20-14-21(16-5-3-2-4-6-16)31(29-20)15-24(32)30-11-9-19-23(10-12-30)34-25(27)28-19;1-15-26-20-12-28(13-23(20)32-15)24(30)14-29-21(16-6-4-3-5-7-16)11-19(27-29)17-8-9-18(25)22(10-17)31-2/h3-9,14-16,20H,10-13,17H2,1-2H3;3-9,14-15,19H,10-13,16H2,1-2H3;2-8,13-14H,9-12,15H2,1H3,(H2,27,28);3-11H,12-14H2,1-2H3
• InChIKey: NPAMFOLRBPFWIB-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 306.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1876.15
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone?

The IUPAC name of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone (CID 159843815) is 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone.

What is the SMILES notation for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone?

The canonical SMILES for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone is COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCC(c4ncc(C)o4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCC(c4nnc(C)o4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCc4nc(N)sc4CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3Cc4nc(C)sc4C3)n2)ccc1F.

What is the InChIKey of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone?

The InChIKey is NPAMFOLRBPFWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3.C26H26FN5O3.C25H24FN5O2S.C24H21FN4O2S/c1-18-16-29-27(35-18)20-10-12-31(13-11-20)26(33)17-32-24(19-6-4-3-5-7-19)15-23(30-32)21-8-9-22(28)25(14-21)34-2;1-17-28-29-26(35-17)19-10-12-31(13-11-19)25(33)16-32-23(18-6-4-3-5-7-18)15-22(30-32)20-8-9-21(27)24(14-20)34-2;1-33-22-13-17(7-8-18(22)26)20-14-21(16-5-3-2-4-6-16)31(29-20)15-24(32)30-11-9-19-23(10-12-30)34-25(27)28-19;1-15-26-20-12-28(13-23(20)32-15)24(30)14-29-21(16-6-4-3-5-7-16)11-19(27-29)17-8-9-18(25)22(10-17)31-2/h3-9,14-16,20H,10-13,17H2,1-2H3;3-9,14-15,19H,10-13,16H2,1-2H3;2-8,13-14H,9-12,15H2,1H3,(H2,27,28);3-11H,12-14H2,1-2H3.

What are the key properties of 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone?

1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 1876.15 g/mol, XLogP of 18.23, 22 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-oxazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 159843815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).